N-[2-[[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

C23H28F2N2O3S — CID 57471280

About N-[2-[[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

N-[2-[[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 57471280) has the molecular formula C23H28F2N2O3S and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[2-[[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
• PubChem CID: 57471280
• Molecular Formula: C23H28F2N2O3S
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.18
• IUPAC Name: N-[2-[[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
• SMILES: NC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1ccc(F)c(F)c1
• InChI: InChI=1S/C23H28F2N2O3S/c24-21-7-3-16(12-22(21)25)11-20-19-13-18(6-4-17(19)5-8-23(20)26)30-10-9-27-31(28,29)14-15-1-2-15/h3-4,6-7,12-13,15,20,23,27H,1-2,5,8-11,14,26H2
• InChIKey: WWYHQDLTSUNFEO-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.55
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?

The IUPAC name of N-[2-[[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 57471280) is N-[2-[[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

What is the SMILES notation for N-[2-[[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?

The canonical SMILES for N-[2-[[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is NC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1ccc(F)c(F)c1.

What is the InChIKey of N-[2-[[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?

The InChIKey is WWYHQDLTSUNFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O3S/c24-21-7-3-16(12-22(21)25)11-20-19-13-18(6-4-17(19)5-8-23(20)26)30-10-9-27-31(28,29)14-15-1-2-15/h3-4,6-7,12-13,15,20,23,27H,1-2,5,8-11,14,26H2.

What are the key properties of N-[2-[[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?

N-[2-[[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 450.55 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[7-amino-8-[(3,4-difluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 57471280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).